data_16M # _chem_comp.id 16M _chem_comp.name "(ethylsulfanyl)benzene" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ethy lphenyl sulfide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-22 _chem_comp.pdbx_modified_date 2021-02-02 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 138.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4HM2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 16M C9 C9 C 0 1 N N N 13.265 53.426 81.680 3.753 0.435 -0.001 C9 16M 1 16M C8 C8 C 0 1 N N N 13.125 52.404 82.776 2.251 0.727 -0.002 C8 16M 2 16M S7 S7 S 0 1 N N N 13.547 50.815 82.211 1.331 -0.836 0.001 S7 16M 3 16M C4 C4 C 0 1 Y N N 14.035 50.854 80.660 -0.349 -0.307 -0.001 C4 16M 4 16M C3 C3 C 0 1 Y N N 13.803 51.995 79.977 -1.375 -1.245 0.001 C3 16M 5 16M C5 C5 C 0 1 Y N N 14.642 49.762 80.118 -0.653 1.049 0.002 C5 16M 6 16M C6 C6 C 0 1 Y N N 14.955 49.844 78.780 -1.971 1.460 0.001 C6 16M 7 16M C1 C1 C 0 1 Y N N 14.713 50.995 78.098 -2.989 0.523 -0.003 C1 16M 8 16M C2 C2 C 0 1 Y N N 14.134 52.047 78.642 -2.691 -0.827 -0.000 C2 16M 9 16M H1 H1 H 0 1 N N N 12.992 54.419 82.067 4.011 -0.137 0.890 H1 16M 10 16M H2 H2 H 0 1 N N N 14.307 53.444 81.327 4.012 -0.140 -0.890 H2 16M 11 16M H3 H3 H 0 1 N N N 12.599 53.162 80.845 4.306 1.375 -0.002 H3 16M 12 16M H4 H4 H 0 1 N N N 13.790 52.677 83.609 1.992 1.302 0.887 H4 16M 13 16M H5 H5 H 0 1 N N N 12.083 52.395 83.127 1.993 1.299 -0.893 H5 16M 14 16M H6 H6 H 0 1 N N N 13.366 52.851 80.469 -1.143 -2.300 0.002 H6 16M 15 16M H7 H7 H 0 1 N N N 14.865 48.883 80.704 0.142 1.781 0.006 H7 16M 16 16M H8 H8 H 0 1 N N N 15.392 48.996 78.273 -2.208 2.513 0.004 H8 16M 17 16M H9 H9 H 0 1 N N N 15.009 51.050 77.061 -4.019 0.848 -0.004 H9 16M 18 16M H10 H10 H 0 1 N N N 13.924 52.928 78.054 -3.488 -1.556 -0.004 H10 16M 19 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 16M C1 C2 DOUB Y N 1 16M C1 C6 SING Y N 2 16M C2 C3 SING Y N 3 16M C6 C5 DOUB Y N 4 16M C3 C4 DOUB Y N 5 16M C5 C4 SING Y N 6 16M C4 S7 SING N N 7 16M C9 C8 SING N N 8 16M S7 C8 SING N N 9 16M C9 H1 SING N N 10 16M C9 H2 SING N N 11 16M C9 H3 SING N N 12 16M C8 H4 SING N N 13 16M C8 H5 SING N N 14 16M C3 H6 SING N N 15 16M C5 H7 SING N N 16 16M C6 H8 SING N N 17 16M C1 H9 SING N N 18 16M C2 H10 SING N N 19 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 16M SMILES ACDLabs 12.01 "ethyl phenyl sulfide" 16M InChI InChI 1.03 "InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3" 16M InChIKey InChI 1.03 AEHWKBXBXYNPCX-UHFFFAOYSA-N 16M SMILES_CANONICAL CACTVS 3.370 CCSc1ccccc1 16M SMILES CACTVS 3.370 CCSc1ccccc1 16M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCSc1ccccc1 16M SMILES "OpenEye OEToolkits" 1.7.6 CCSc1ccccc1 # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 16M "SYSTEMATIC NAME" ACDLabs 12.01 "(ethylsulfanyl)benzene" 16M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ethylsulfanylbenzene # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16M "Create component" 2012-10-22 RCSB 16M "Initial release" 2013-10-30 RCSB 16M "Modify synonyms" 2020-06-05 PDBE 16M "Modify synonyms" 2021-02-02 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 16M _pdbx_chem_comp_synonyms.name "ethy lphenyl sulfide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##